[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone

C17H22BrNO — CID 80678102

IUPAC[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
SMILESO=C(C1CCCc2ccccc21)N1CCC(CBr)CC1
InChIInChI=1S/C17H22BrNO/c18-12-13-8-10-19(11-9-13)17(20)16-7-3-5-14-4-1-2-6-15(14)16/h1-2,4,6,13,16H,3,5,7-12H2
InChIKeyNEWRVIQFGHGJBI-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.74
Rot. Bonds2

About [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone

[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone (PubChem CID 80678102) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
PubChem CID80678102
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
SMILESO=C(C1CCCc2ccccc21)N1CCC(CBr)CC1
InChIInChI=1S/C17H22BrNO/c18-12-13-8-10-19(11-9-13)17(20)16-7-3-5-14-4-1-2-6-15(14)16/h1-2,4,6,13,16H,3,5,7-12H2
InChIKeyNEWRVIQFGHGJBI-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432
(4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134062077
[4-(ethylaminomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119647672
(4,4-difluoropiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 139029214
[(3S)-3-aminopyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119934524
[4-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119563339
1-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperidine-4-carbonitrile
CID 49062477
(1-oxo-1,4-thiazinan-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95593666
(3-aminoazetidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63755635
(4-ethylsulfonylpiperazin-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 94416624
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034276
(4-hydroxy-4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80706477

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone (CID 80678102) is [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone is O=C(C1CCCc2ccccc21)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
The InChIKey is NEWRVIQFGHGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c18-12-13-8-10-19(11-9-13)17(20)16-7-3-5-14-4-1-2-6-15(14)16/h1-2,4,6,13,16H,3,5,7-12H2.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone has a molecular weight of 336.27 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone is sourced from PubChem (CID 80678102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).